Molecular structure elucidation and hydrogen bonding analysis of a pyrazolone derivative

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Published Jun 1, 2011
DOI: https://doi.org/10.31018/jans.v3i1.160

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Rajnikant Rajnikant
Laboratory for X-ray Crystallography, Post- Graduate Department of Physics, University of Jammu, Jammu Tawi - 180 006, India
Sarita Parihar
Laboratory for X-ray Crystallography, Post- Graduate Department of Physics, University of Jammu, Jammu Tawi - 180 006, India
Sabeta Kohli
Laboratory for X-ray Crystallography, Post- Graduate Department of Physics, University of Jammu, Jammu Tawi - 180 006, India
Sakshi Sharma
Laboratory for X-ray Crystallography, Post- Graduate Department of Physics, University of Jammu, Jammu Tawi - 180 006, India
B. Narayana
Department of Studies in Chemistry, University of Mangalore, Mangalagangotri, Mangalore- 574 199
S. Samshuddin
Department of Studies in Chemistry, University of Mangalore, Mangalagangotri, Mangalore- 574 199, India

Abstract

The title compound crystallizes in the monoclinic crystal system with space group P21/c having unit cell parameters: a=7.6329(4), b=7.8137(4), c=28.0651(14) Å, ? =95.995o. The structure converges to a final R-value of 0.0563. The two C-N bonds in Ring B are puckered as the torsion around these bonds is 29.67(2)o and -18.49(2)o , respectively. The two methyl carbons as well as the oxygen atom of the central N-containing five-membered ring (B) are significantly deviated from their mean positions. The magnitude of dihedral angle between the phenyl ring A and B is 133.09(1)o while it is 170.43(1)o between ring B and the phenyl ring C. This indicates that the molecule adopts a non-planar configuration. The crystal structure is stabilized by few C-H…O and C-H…N inter and intramolecular hydrogen interactions.

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Keywords

Crystal structure, Pyrazolone, Dihedral angle, Hydrogen bonding

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Issue
Vol 3 No 1 (2011)
Section
Research Articles

This work is licensed under Attribution-NonCommercial 4.0 International (CC BY-NC 4.0) © Author (s)

How to Cite

Molecular structure elucidation and hydrogen bonding analysis of a pyrazolone derivative. (2011). Journal of Applied and Natural Science, 3(1), 86-89. https://doi.org/10.31018/jans.v3i1.160